Abstract
This study explored on the adsorption properties and electronic structure of SCN- via density functional theory analysis on the exterior surfaces of C60 and CNTs using B3LYP func-tional and 6-31G** standard basis set. Then adsorption of SCN- through nitrogen atom on the C60 fullerene is electrostatic (-48.02 kJ mol-1) in comparison with the C59Al fullerene that showscovalently attached to fullerene surface (-389.10 kJ mol-1). Our calculations demonstrate that the SCN- adsorption on the pristine and Al-doped single-walled CNTs are-173.13 and-334.43 kJ mol-1, indicating that the SCN- can be chemically bonded on the surface of Al-doped CNTs. Moreover, the adsorption of SCN- on the C60 surface is weaker in comparison with C59B, C59Al, and C59Ga systems but its electronic sensitivity improved in comparison with those of C59B, C59Al, and C59Ga fullerenes. The evaluation of adsorption energy, energy gap, and dipole moment demonstrates that the pure fullerene can be exploited in the design practice as an SCN- sensor and C59Al can be used for SCN- removal applications.(c) 2022 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).